CID 146683769

Micropeptin kb956

Structural Information

Molecular Formula
C46H72N10O12
SMILES
CCCC(=O)N[C@H](CC(=O)OC)C(=O)N[C@H]1[C@@H](OC(=O)[C@@H](NC(=O)[C@@H](N(C(=O)[C@@H](N2[C@@H](CC[C@@H](C2=O)NC(=O)[C@@H](NC1=O)CCCN=C(N)N)OC)C(C)C)C)CC3=CC=CC=C3)[C@@H](C)CC)C
InChI
InChI=1S/C46H72N10O12/c1-10-16-33(57)50-31(24-35(58)67-9)40(60)54-37-27(6)68-45(65)36(26(5)11-2)53-41(61)32(23-28-17-13-12-14-18-28)55(7)44(64)38(25(3)4)56-34(66-8)21-20-30(43(56)63)52-39(59)29(51-42(37)62)19-15-22-49-46(47)48/h12-14,17-18,25-27,29-32,34,36-38H,10-11,15-16,19-24H2,1-9H3,(H,50,57)(H,51,62)(H,52,59)(H,53,61)(H,54,60)(H4,47,48,49)/t26-,27-,29-,30-,31+,32-,34+,36-,37-,38-/m0/s1
InChIKey
ARGQMCNKKANSBS-BQKCPCLZSA-N
Compound name
methyl (3R)-4-[[(2S,5S,8S,11S,12S,15S,18S,21R)-5-benzyl-8-[(2S)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-21-methoxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-2-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(butanoylamino)-4-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

956.53314 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 957.54042 317.8
[M+Na]+ 979.52236 315.7
[M-H]- 955.52586 309.8
[M+NH4]+ 974.56696 314.5
[M+K]+ 995.49630 297.7
[M+H-H2O]+ 939.53040 289.4
[M+HCOO]- 1001.5313 314.3
[M+CH3COO]- 1015.5470 316.2
[M+Na-2H]- 977.50781 336.0
[M]+ 956.53259 332.9
[M]- 956.53369 332.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.